Rational Design of Donor-Acceptor Oligomers for Enhanced Charge Separation

This repository provides the input scripts used for the Gaussian 16 calculations that generated the raw data analyzed with Gaussian 16 and Multiwfn. The data correspond to the results presented in the figures and tables of the associated study. The dataset is organized according to the specific analyses performed, including optical properties, ODI analysis, Bader partial charge analysis, and fragment contributions to the frontier molecular orbitals. Each analysis encompasses the four principal classes of oligomers: A1–D–A1, D–A1–D, A1–D–A2, and A1–D–A3. Each contains the complete set of raw data for all investigated oligomers. In addition, two Python scripts are included to facilitate the post-processing of the Bader partial charge and fragment contribution analyses, ensuring reproducibility and transparency of the computational workflow. This work was financially supported by the Lower Saxony Ministry of Science and Culture (projects ElLiKo, DyNano, and Professorinnenprogramm für Niedersachsen). Computational resources were provided by the high-performance computing cluster ROSA at the University of Oldenburg, funded by the German Research Foundation (DFG, Project No. INST 184/225-1 FUGG) and by the Lower Saxony Ministry of Science and Culture.